tebuconazole_CONF94_octanol

Title:	tebuconazole_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433615
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF94_octanol
Cl	5.316126	2.511667	0.683823
O	-2.471494	-1.304506	1.566685
N	-1.273366	-2.506358	-0.706620
N	-0.270346	-2.480306	-1.588888
N	-0.030242	-4.213017	-0.196597
C	-2.302407	-0.514970	0.397520
C	-3.512483	0.481412	0.292336
C	-0.912578	0.152673	0.491229
C	-2.351407	-1.539349	-0.746565
C	-3.644261	1.278808	1.596008
C	-3.377497	1.484102	-0.857095
C	-4.827362	-0.285132	0.091621
C	-0.260431	0.753954	-0.761412
C	1.138256	1.203103	-0.439655
C	-1.117874	-3.547708	0.115344
C	2.195807	0.296300	-0.436870
C	1.403865	2.523126	-0.088034
C	0.450677	-3.517282	-1.244502
C	3.480666	0.687663	-0.093757
C	2.682873	2.935955	0.256836
C	3.712874	2.009802	0.252797
H	-0.230368	-0.612532	0.874447
H	-0.941396	0.922091	1.269376
H	-3.285281	-2.097199	-0.701739
H	-2.311319	-1.058264	-1.720915
H	-4.425839	2.033288	1.486542
H	-2.730600	1.812478	1.864603
H	-3.932611	0.652722	2.442016
H	-3.122790	1.018411	-1.810938
H	-2.638200	2.257723	-0.650928
H	-4.329559	1.999473	-1.002628
H	-4.953355	-1.091378	0.815559
H	-5.671000	0.396724	0.216546
H	-4.920316	-0.710085	-0.909559
H	-0.824843	1.603272	-1.138978
H	-0.224090	0.017439	-1.564795
H	-2.193860	-0.794601	2.335127
H	-1.809775	-3.786034	0.906039
H	2.017833	-0.736609	-0.712719
H	0.600853	3.250853	-0.084218
H	1.351482	-3.785836	-1.774619
H	4.289356	-0.030867	-0.098974
H	2.869340	3.967625	0.523616

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734379
O2	C6	1.420882
O2	H37	0.963113
N3	C15	1.335744
N3	C9	1.448749
N3	N4	1.336086
N4	C18	1.309120
N5	C15	1.312588
N5	C18	1.346638
C6	C9	1.536452
C6	C7	1.571027
C6	C8	1.544718
C7	C12	1.535182
C7	C10	1.533873
C7	C11	1.531274
C8	H22	1.094443
C8	H23	1.094690
C8	C13	1.534908
C9	H25	1.087386
C9	H24	1.088727
C10	H27	1.091661
C10	H26	1.091827
C10	H28	1.091265
C11	H30	1.089750
C11	H29	1.091586
C11	H31	1.092341
C12	H33	1.091906
C12	H34	1.091598
C12	H32	1.090868
C13	H35	1.087409
C13	C14	1.503858
C13	H36	1.090504
C14	C17	1.391634
C14	C16	1.393095
C15	H38	1.077369
C16	C19	1.386273
C16	H39	1.083821
C17	H40	1.083711
C17	C20	1.387525
C18	H41	1.079164
C19	C21	1.386388
C19	H42	1.081800
C20	C21	1.385163
C20	H43	1.081797

Solvation input


CPCM Dielectric	-0.02523078Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73703305	Eh
Nuclear Repulsion	1838.60841778	Eh
Electronic Energy	-3161.34545083	Eh
One Electron Energy	-5458.70495472	Eh
Two Electron Energy	2297.35950389	Eh
Potential Energy	-2640.90471601	Eh
Kinetic Energy	1318.16768296	Eh
Virial Ratio	2.00346644
Dispersion correction	-0.024138710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42146	40.13679	-2.28467
y	1.62356	-0.28511	1.33845
z	-0.43471	0.67125	0.23654
μ [Debye]			6.75713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73703305	Eh
Final Single Point Energy	-1322.76117176
CPCM Dielectric	-0.02523078	Eh
Nuclear Repulsion	1838.60841778	Eh
Dispersion correction	-0.024138710	Eh

Report data

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